(3aR,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxole-3a-carbaldehyde

C9H12O4 — CID 102385498

IUPAC(3aR,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxole-3a-carbaldehyde
SMILESCC1(C)O[C@H]2[C@@H](O)C=C[C@@]2(C=O)O1
InChIInChI=1S/C9H12O4/c1-8(2)12-7-6(11)3-4-9(7,5-10)13-8/h3-7,11H,1-2H3/t6-,7-,9-/m0/s1
InChIKeyOHYQUAGRIPJBKB-ZKWXMUAHSA-N
MW184.19 g/mol
LogP0.01
Rot. Bonds1

About (3aR,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxole-3a-carbaldehyde

(3aR,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxole-3a-carbaldehyde (PubChem CID 102385498) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (3aR,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxole-3a-carbaldehyde.

Molecular Properties

Compound Name(3aR,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxole-3a-carbaldehyde
PubChem CID102385498
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(3aR,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxole-3a-carbaldehyde
SMILESCC1(C)O[C@H]2[C@@H](O)C=C[C@@]2(C=O)O1
InChIInChI=1S/C9H12O4/c1-8(2)12-7-6(11)3-4-9(7,5-10)13-8/h3-7,11H,1-2H3/t6-,7-,9-/m0/s1
InChIKeyOHYQUAGRIPJBKB-ZKWXMUAHSA-N
XLogP0.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(6R,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carbaldehyde
CID 131057504
2,2,3a-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 13122571
4-hydroxy-1-methylcyclohexa-2,5-diene-1-carbaldehyde
CID 3573960
(3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
CID 14185483
(3aS,4R,7aR)-2,2-dimethyl-7,7-diphenyl-4,7a-dihydro-3aH-1,3-benzodioxol-4-ol
CID 10358761
[(3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] formate
CID 11085259
[(3aR,7aS)-7-bromo-2,2-dimethyl-7,7a-dihydro-6H-1,3-benzodioxol-3a-yl]methanol
CID 53388455
(3aR,4aR,5R,8aR,8bR)-8a-ethoxy-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol
CID 135062731
(4R,5R)-5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde
CID 15632545
(3aR,4aR,5R,8aR,8bR)-8a-methoxy-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol
CID 135062532
(3aS,6R,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 11095402
(4aR,8S,8aS)-4a-methoxy-2,2-dimethyl-8,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-8-ol
CID 102092361

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxole-3a-carbaldehyde?
The IUPAC name of (3aR,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxole-3a-carbaldehyde (CID 102385498) is (3aR,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxole-3a-carbaldehyde.
What is the SMILES notation for (3aR,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxole-3a-carbaldehyde?
The canonical SMILES for (3aR,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxole-3a-carbaldehyde is CC1(C)O[C@H]2[C@@H](O)C=C[C@@]2(C=O)O1.
What is the InChIKey of (3aR,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxole-3a-carbaldehyde?
The InChIKey is OHYQUAGRIPJBKB-ZKWXMUAHSA-N. The full InChI is InChI=1S/C9H12O4/c1-8(2)12-7-6(11)3-4-9(7,5-10)13-8/h3-7,11H,1-2H3/t6-,7-,9-/m0/s1.
What are the key properties of (3aR,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxole-3a-carbaldehyde?
(3aR,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxole-3a-carbaldehyde has a molecular weight of 184.19 g/mol, XLogP of 0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxole-3a-carbaldehyde is sourced from PubChem (CID 102385498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).